Pr3Er
Traditional Materials TRAMP-ID: mp-975599 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Pr3Er
MP-ID
mp-975599
Elements
2
Sites
8
Density
6.8523
g/cm³
Volume
285.94
ų
Cell a
7.4788
Å
Cell b
7.4788
Å
Cell c
5.9032
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 27.54 | 3.2384 | 23.6 | (2,-2,0,0) |
| 27.54 | 3.2384 | 23.6 | (2,0,-2,0) |
| 27.54 | 3.2384 | 23.6 | (0,2,-2,0) |
| 30.28 | 2.9516 | 74.1 | (0,0,0,2) |
| 31.51 | 2.8393 | 50.0 | (2,-2,0,1) |
| 31.51 | 2.8393 | 50.0 | (2,-2,0,-1) |
| 31.51 | 2.8392 | 50.0 | (2,0,-2,-1) |
| 31.51 | 2.8392 | 100.0 | (2,0,-2,1) |
| 31.51 | 2.8392 | 50.0 | (0,2,-2,1) |
| 41.39 | 2.1815 | 7.9 | (2,-2,0,2) |
| 41.39 | 2.1815 | 7.9 | (2,-2,0,-2) |
| 41.39 | 2.1815 | 7.9 | (2,0,-2,-2) |
| 41.39 | 2.1815 | 7.9 | (0,2,-2,-2) |
| 41.39 | 2.1815 | 7.9 | (2,0,-2,2) |
| 41.39 | 2.1815 | 7.9 | (0,2,-2,2) |
| 48.70 | 1.8697 | 19.8 | (4,-2,-2,0) |
| 48.70 | 1.8697 | 19.8 | (2,-4,2,0) |
| 48.70 | 1.8697 | 19.8 | (2,2,-4,0) |
| 54.57 | 1.6816 | 10.6 | (2,-2,0,3) |
| 54.57 | 1.6816 | 10.6 | (2,-2,0,-3) |
| 54.57 | 1.6816 | 21.2 | (2,0,-2,-3) |
| 54.57 | 1.6816 | 10.6 | (2,0,-2,3) |
| 54.57 | 1.6816 | 10.6 | (0,2,-2,3) |
| 56.86 | 1.6192 | 3.1 | (4,-4,0,0) |
Energy Properties
Formation Energy/atom
0.04089
eV/atom
Energy/atom
-30.49344
eV/atom
Energy above Hull
0.0409
eV/atom
Uncorrected Energy
-30.4934
eV/atom
Volume/atom
35.74
ų
c/a Ratio
0.7893
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.5704
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.008990
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pr · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.614
Family
Binary Alloy
Matrix Element
Pr · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-975599
Reference Citation
The crystal structure and related material properties of Pr3Er were obtained from the Materials Project database (MP-ID: mp-975599, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_Pr3Er
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47879896
_cell_length_b 7.47878561
_cell_length_c 5.90322731
_cell_angle_alpha 90.00008346
_cell_angle_beta 90.00000546
_cell_angle_gamma 120.00031443
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3Er
_chemical_formula_sum 'Pr6 Er2'
_cell_volume 285.94447186
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.16876108 0.33751268 0.25000164 1.0
Pr Pr1 1 0.66248226 0.83123723 0.25000091 1.0
Pr Pr2 1 0.16875843 0.83124086 0.25000089 1.0
Pr Pr3 1 0.83123942 0.66248487 0.74999957 1.0
Pr Pr4 1 0.33751492 0.16876220 0.75000019 1.0
Pr Pr5 1 0.83124113 0.16876155 0.74999975 1.0
Er Er6 1 0.33333675 0.66666822 0.74999942 1.0
Er Er7 1 0.66667001 0.33333439 0.25000164 1.0
